(5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one

C20H17N5O2 — CID 56690464

IUPAC(5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one
SMILESCOc1ccc(/C=C2/N=C(n3cncn3)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C20H17N5O2/c1-14-3-7-16(8-4-14)25-19(26)18(23-20(25)24-13-21-12-22-24)11-15-5-9-17(27-2)10-6-15/h3-13H,1-2H3/b18-11+
InChIKeyAKGFYRPTEPOOFR-WOJGMQOQSA-N
MW359.39 g/mol
LogP2.89
Rot. Bonds3

About (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one

(5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one (PubChem CID 56690464) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one
PubChem CID56690464
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name(5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one
SMILESCOc1ccc(/C=C2/N=C(n3cncn3)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C20H17N5O2/c1-14-3-7-16(8-4-14)25-19(26)18(23-20(25)24-13-21-12-22-24)11-15-5-9-17(27-2)10-6-15/h3-13H,1-2H3/b18-11+
InChIKeyAKGFYRPTEPOOFR-WOJGMQOQSA-N
XLogP2.89
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one
CID 12034938
CID 155758728
CID 155758728
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)selanylimidazol-4-one
CID 155758733
(5Z)-5-benzylidene-3-(4-methoxyphenyl)-2-(4-methylphenyl)selanylimidazol-4-one
CID 155758713
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-selenomorpholin-4-ylimidazol-4-one
CID 11224062
(5Z)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-selenomorpholin-4-ylimidazol-4-one
CID 11751543
CID 155758715
CID 155758715
5-benzylidene-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 71950639
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 3963368

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one?
The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one (CID 56690464) is (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one.
What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one?
The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one is COc1ccc(/C=C2/N=C(n3cncn3)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one?
The InChIKey is AKGFYRPTEPOOFR-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-14-3-7-16(8-4-14)25-19(26)18(23-20(25)24-13-21-12-22-24)11-15-5-9-17(27-2)10-6-15/h3-13H,1-2H3/b18-11+.
What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one?
(5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one has a molecular weight of 359.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)imidazol-4-one is sourced from PubChem (CID 56690464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).